CID 167413549

C26H21F5IrN11-5 — CID 167413549

IUPAC—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1n[n-]c(-c2nc(-c3[c-]cc(F)cc3F)cn2C)n1.[Ir]
InChIInChI=1S/C13H12F3N6.C13H9F2N5.Ir/c1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;1-7-16-12(19-18-7)13-17-11(6-20(13)2)9-4-3-8(14)5-10(9)15;/h3-4,6-9H,1-2H3;3,5-6H,1-2H3;/q-3;-2;
InChIKeyHTICNZUGKPKJJW-UHFFFAOYSA-N
MW774.74 g/mol
LogP4.02
Rot. Bonds4

About CID 167413549

CID 167413549 (PubChem CID 167413549) has the molecular formula C26H21F5IrN11-5 and a molecular weight of 774.74 g/mol.

Molecular Properties

Compound NameCID 167413549
PubChem CID167413549
Molecular FormulaC26H21F5IrN11-5
Molecular Weight774.74 g/mol
Exact Mass775.16
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1n[n-]c(-c2nc(-c3[c-]cc(F)cc3F)cn2C)n1.[Ir]
InChIInChI=1S/C13H12F3N6.C13H9F2N5.Ir/c1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;1-7-16-12(19-18-7)13-17-11(6-20(13)2)9-4-3-8(14)5-10(9)15;/h3-4,6-9H,1-2H3;3,5-6H,1-2H3;/q-3;-2;
InChIKeyHTICNZUGKPKJJW-UHFFFAOYSA-N
XLogP4.02
TPSA95.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.74
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167413549?
The IUPAC name of CID 167413549 (CID 167413549) is not available.
What is the SMILES notation for CID 167413549?
The canonical SMILES for CID 167413549 is CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1n[n-]c(-c2nc(-c3[c-]cc(F)cc3F)cn2C)n1.[Ir].
What is the InChIKey of CID 167413549?
The InChIKey is HTICNZUGKPKJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N6.C13H9F2N5.Ir/c1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;1-7-16-12(19-18-7)13-17-11(6-20(13)2)9-4-3-8(14)5-10(9)15;/h3-4,6-9H,1-2H3;3,5-6H,1-2H3;/q-3;-2;.
What are the key properties of CID 167413549?
CID 167413549 has a molecular weight of 774.74 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167413549 is sourced from PubChem (CID 167413549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).